(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C26H17BrF3N3O3 — CID 126239080

IUPAC(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C26H17BrF3N3O3/c1-35-23-11-16(10-22(27)24(23)36-15-18-6-3-2-5-17(18)13-31)9-19(14-32)25(34)33-21-8-4-7-20(12-21)26(28,29)30/h2-12H,15H2,1H3,(H,33,34)/b19-9-
InChIKeyIXOKTQWKJIMCSL-OCKHKDLRSA-N
MW556.34 g/mol
LogP6.47
Rot. Bonds7

About (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126239080) has the molecular formula C26H17BrF3N3O3 and a molecular weight of 556.34 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126239080
Molecular FormulaC26H17BrF3N3O3
Molecular Weight556.34 g/mol
Exact Mass555.04
IUPAC Name(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C26H17BrF3N3O3/c1-35-23-11-16(10-22(27)24(23)36-15-18-6-3-2-5-17(18)13-31)9-19(14-32)25(34)33-21-8-4-7-20(12-21)26(28,29)30/h2-12H,15H2,1H3,(H,33,34)/b19-9-
InChIKeyIXOKTQWKJIMCSL-OCKHKDLRSA-N
XLogP6.47
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.34
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050614
(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126055165
(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126075326
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126250202
(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126063883
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2350445
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126255594
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126239080) is (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1ccccc1C#N.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is IXOKTQWKJIMCSL-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H17BrF3N3O3/c1-35-23-11-16(10-22(27)24(23)36-15-18-6-3-2-5-17(18)13-31)9-19(14-32)25(34)33-21-8-4-7-20(12-21)26(28,29)30/h2-12H,15H2,1H3,(H,33,34)/b19-9-.
What are the key properties of (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 556.34 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126239080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).